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dpdata label system read ase db file #115
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You need to add dpdata/ase
under this line
Lines 27 to 40 in f150dd1
packages=['dpdata', | |
'dpdata/vasp', | |
'dpdata/lammps', | |
'dpdata/md', | |
'dpdata/deepmd', | |
'dpdata/qe', | |
'dpdata/siesta', | |
'dpdata/gaussian', | |
'dpdata/cp2k', | |
'dpdata/xyz', | |
'dpdata/pwmat', | |
'dpdata/amber', | |
'dpdata/fhi_aims', | |
'dpdata/gromacs' |
documentation and unittest are required. |
'dpdata/xyz', | ||
'dpdata/pwmat', | ||
'dpdata/amber', | ||
'dpdata/fhi_aims', | ||
'dpdata/gromacs'], | ||
'dpdata/gromacs', | ||
'dpdata/ase' |
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You need to use another directory name instead of ase
, otherwise it will be conflict with the ase
package when you import ase
package in this directory.
Your change to the code should be based on branch "devel" rather than master. we do not want to merge some of changes on master into devel |
continue on deepmodeling#115
convert ase db to dpdata label system